REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2dnh_1_A DATA FIRST_RESID 119 DATA SEQUENCE GSSGSSGSES RGGRDRKLFV GMLNKQQSEE DVLRLFQPFG VIDECTVLRG DATA SEQUENCE PDGSSKGCAF VKFSSHTEAQ AAIHALHGSQ TMPGASSSLV VKFADTDKES DATA SEQUENCE GPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 119 G C 0.000 174.898 174.900 -0.004 0.000 0.946 119 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 120 S N 2.053 117.751 115.700 -0.004 0.000 3.361 120 S HA -0.082 4.386 4.470 -0.003 0.000 0.396 120 S C 0.295 174.892 174.600 -0.004 0.000 1.165 120 S CA 0.582 58.779 58.200 -0.004 0.000 1.192 120 S CB 0.697 63.895 63.200 -0.004 0.000 0.843 120 S HN -0.177 8.131 8.310 -0.004 0.000 0.528 121 S N 4.829 120.527 115.700 -0.004 0.000 2.549 121 S HA 0.041 4.509 4.470 -0.005 0.000 0.279 121 S C 1.102 175.699 174.600 -0.005 0.000 1.321 121 S CA 0.307 58.504 58.200 -0.004 0.000 1.054 121 S CB 0.580 63.778 63.200 -0.003 0.000 0.899 121 S HN -0.225 8.083 8.310 -0.003 0.000 0.497 122 G N 2.591 111.388 108.800 -0.005 0.000 2.877 122 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.279 122 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.279 122 G C -1.915 172.980 174.900 -0.009 0.000 1.431 122 G CA -0.419 44.677 45.100 -0.007 0.000 0.883 122 G HN 0.084 8.371 8.290 -0.005 0.000 0.547 123 S N -1.227 114.466 115.700 -0.012 0.000 2.655 123 S HA 0.078 4.542 4.470 -0.010 0.000 0.266 123 S C -1.917 172.674 174.600 -0.015 0.000 1.149 123 S CA -0.589 57.603 58.200 -0.013 0.000 0.818 123 S CB 1.412 64.604 63.200 -0.013 0.000 1.130 123 S HN -0.084 8.218 8.310 -0.013 0.000 0.476 124 S N 0.095 115.786 115.700 -0.015 0.000 2.533 124 S HA 0.262 4.720 4.470 -0.020 0.000 0.271 124 S C -1.442 173.149 174.600 -0.016 0.000 1.143 124 S CA 0.416 58.607 58.200 -0.016 0.000 0.891 124 S CB 1.572 64.765 63.200 -0.013 0.000 1.105 124 S HN 0.301 8.603 8.310 -0.013 0.000 0.468 125 G N 2.230 111.019 108.800 -0.018 0.000 2.489 125 G HA2 0.079 4.031 3.960 -0.014 0.000 0.305 125 G HA3 0.079 4.029 3.960 -0.017 0.000 0.305 125 G C -2.071 172.818 174.900 -0.018 0.000 1.311 125 G CA 0.161 45.251 45.100 -0.017 0.000 0.813 125 G HN -0.034 8.244 8.290 -0.020 0.000 0.480 126 S N 0.868 116.558 115.700 -0.016 0.000 2.563 126 S HA -0.086 4.375 4.470 -0.015 0.000 0.284 126 S C -0.613 173.975 174.600 -0.021 0.000 1.331 126 S CA 0.639 58.829 58.200 -0.017 0.000 1.047 126 S CB 0.440 63.632 63.200 -0.014 0.000 0.859 126 S HN -0.022 8.279 8.310 -0.015 0.000 0.514 127 E N 3.831 124.019 120.200 -0.021 0.000 2.316 127 E HA 0.232 4.565 4.350 -0.028 0.000 0.254 127 E C -0.764 175.823 176.600 -0.022 0.000 0.902 127 E CA -0.873 55.512 56.400 -0.025 0.000 0.801 127 E CB 0.229 29.912 29.700 -0.028 0.000 1.270 127 E HN 0.149 8.499 8.360 -0.018 0.000 0.414 128 S N 3.970 119.657 115.700 -0.022 0.000 2.596 128 S HA -0.042 4.419 4.470 -0.016 0.000 0.260 128 S C 0.060 174.649 174.600 -0.019 0.000 1.336 128 S CA -0.013 58.176 58.200 -0.019 0.000 0.993 128 S CB 0.679 63.868 63.200 -0.018 0.000 0.923 128 S HN 0.242 8.537 8.310 -0.024 0.000 0.567 129 R N 2.345 122.836 120.500 -0.015 0.000 2.340 129 R HA 0.029 4.361 4.340 -0.013 0.000 0.300 129 R C 0.330 176.621 176.300 -0.014 0.000 1.069 129 R CA 0.609 56.702 56.100 -0.013 0.000 0.984 129 R CB 0.053 30.347 30.300 -0.010 0.000 1.003 129 R HN 0.431 8.693 8.270 -0.013 0.000 0.459 130 G N 1.039 109.831 108.800 -0.014 0.000 4.094 130 G HA2 0.107 4.061 3.960 -0.011 0.000 0.177 130 G HA3 0.107 4.057 3.960 -0.017 0.000 0.177 130 G C -0.909 173.986 174.900 -0.009 0.000 1.135 130 G CA -0.243 44.849 45.100 -0.013 0.000 0.922 130 G HN 0.427 8.709 8.290 -0.013 0.000 0.533 131 G N 0.162 108.956 108.800 -0.010 0.000 2.663 131 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.686 131 G HA3 -0.214 3.749 3.960 0.004 0.000 0.686 131 G C -1.737 173.162 174.900 -0.001 0.000 1.288 131 G CA -0.766 44.333 45.100 -0.002 0.000 0.836 131 G HN -0.131 8.150 8.290 -0.015 0.000 0.584 132 R N 0.678 121.188 120.500 0.016 0.000 2.360 132 R HA 0.225 4.572 4.340 0.013 0.000 0.318 132 R C -1.203 175.146 176.300 0.082 0.000 0.950 132 R CA -0.508 55.612 56.100 0.035 0.000 0.837 132 R CB 1.021 31.340 30.300 0.033 0.000 1.165 132 R HN -0.001 8.282 8.270 0.021 0.000 0.458 133 D N 6.213 126.676 120.400 0.105 0.000 2.393 133 D HA 0.042 4.750 4.640 0.115 0.000 0.232 133 D C -0.021 176.421 176.300 0.236 0.000 1.192 133 D CA -0.261 53.826 54.000 0.145 0.000 0.882 133 D CB 0.819 41.701 40.800 0.138 0.000 1.038 133 D HN 0.334 8.752 8.370 0.080 0.000 0.499 134 R N 3.456 124.083 120.500 0.211 0.000 2.788 134 R HA 0.006 4.529 4.340 0.305 0.000 0.264 134 R C -0.901 175.545 176.300 0.243 0.000 1.267 134 R CA -0.216 56.033 56.100 0.249 0.000 1.213 134 R CB -0.311 30.114 30.300 0.208 0.000 1.256 134 R HN 0.274 8.639 8.270 0.159 0.000 0.556 135 K N -1.029 119.522 120.400 0.252 0.000 2.221 135 K HA 0.286 4.841 4.320 0.208 -0.110 0.243 135 K C -1.560 175.217 176.600 0.295 0.000 0.968 135 K CA -1.408 55.026 56.287 0.246 0.000 0.846 135 K CB 3.245 35.868 32.500 0.205 0.000 1.141 135 K HN -0.746 7.686 8.250 0.267 -0.022 0.434 136 L N -0.438 120.949 121.223 0.273 0.000 2.371 136 L HA 0.289 4.715 4.340 0.144 0.000 0.262 136 L C -2.217 174.787 176.870 0.224 0.000 1.006 136 L CA -0.960 53.986 54.840 0.178 0.000 0.818 136 L CB 4.141 46.236 42.059 0.061 0.000 1.354 136 L HN 0.274 8.567 8.230 0.272 0.100 0.415 137 F N 3.600 123.517 119.950 -0.055 0.000 2.382 137 F HA 0.549 4.854 4.527 -0.583 -0.128 0.361 137 F C -1.814 173.844 175.800 -0.237 0.000 1.109 137 F CA -1.776 56.053 58.000 -0.285 0.000 1.031 137 F CB 2.231 41.103 39.000 -0.213 0.000 1.234 137 F HN 0.794 9.072 8.300 0.164 0.120 0.445 138 V N 8.192 127.643 119.914 -0.771 0.000 2.617 138 V HA 0.847 4.976 4.120 -0.320 -0.201 0.298 138 V C -0.640 174.979 176.094 -0.792 0.000 1.048 138 V CA -1.786 60.190 62.300 -0.541 0.000 0.964 138 V CB 1.933 33.600 31.823 -0.259 0.000 1.004 138 V HN 0.984 8.679 8.190 -0.825 0.000 0.466 139 G N 2.602 111.149 108.800 -0.422 0.000 3.022 139 G HA2 0.542 4.396 3.960 -0.404 0.000 0.284 139 G HA3 0.542 4.379 3.960 -0.205 0.000 0.284 139 G C -0.961 173.859 174.900 -0.133 0.000 1.375 139 G CA -1.507 43.410 45.100 -0.305 0.000 0.902 139 G HN 0.377 8.418 8.290 -0.244 0.103 0.538 140 M N -2.025 117.530 119.600 -0.074 0.000 2.253 140 M HA -0.392 4.073 4.480 -0.026 0.000 0.195 140 M C -1.945 174.326 176.300 -0.048 0.000 0.512 140 M CA 0.316 55.594 55.300 -0.038 0.000 0.442 140 M CB -2.988 29.605 32.600 -0.011 0.000 1.189 140 M HN 0.550 8.802 8.290 -0.064 0.000 0.923 141 L N -2.236 118.946 121.223 -0.068 0.000 2.319 141 L HA 0.263 4.574 4.340 -0.048 0.000 0.267 141 L C -1.151 175.689 176.870 -0.049 0.000 1.011 141 L CA -1.454 53.347 54.840 -0.065 0.000 0.818 141 L CB 2.833 44.832 42.059 -0.101 0.000 1.316 141 L HN -0.221 7.850 8.230 -0.080 0.110 0.432 142 N N 1.026 119.702 118.700 -0.040 0.000 2.448 142 N HA 0.073 4.797 4.740 -0.027 0.000 0.274 142 N C 0.533 176.022 175.510 -0.035 0.000 1.239 142 N CA -0.756 52.276 53.050 -0.031 0.000 0.982 142 N CB 0.893 39.367 38.487 -0.022 0.000 1.199 142 N HN 0.125 8.481 8.380 -0.039 0.000 0.576 143 K N -3.696 116.688 120.400 -0.027 0.000 2.469 143 K HA 0.043 4.343 4.320 -0.033 0.000 0.201 143 K C -0.401 176.184 176.600 -0.025 0.000 1.028 143 K CA 1.032 57.303 56.287 -0.027 0.000 1.170 143 K CB -1.682 30.806 32.500 -0.020 0.000 0.874 143 K HN 0.302 8.539 8.250 -0.022 0.000 0.507 144 Q N -2.009 117.776 119.800 -0.026 0.000 2.317 144 Q HA 0.020 4.348 4.340 -0.021 0.000 0.220 144 Q C -0.094 175.889 176.000 -0.029 0.000 0.873 144 Q CA 0.158 55.947 55.803 -0.023 0.000 0.936 144 Q CB 1.280 30.008 28.738 -0.018 0.000 1.105 144 Q HN -0.498 7.878 8.270 -0.027 -0.122 0.520 145 Q N -0.518 119.259 119.800 -0.038 0.000 2.227 145 Q HA 0.047 4.512 4.340 -0.041 -0.149 0.245 145 Q C -0.709 175.255 176.000 -0.059 0.000 0.926 145 Q CA 0.021 55.795 55.803 -0.048 0.000 0.895 145 Q CB 1.997 30.701 28.738 -0.057 0.000 1.230 145 Q HN -0.539 7.862 8.270 -0.039 -0.154 0.450 146 S N 1.040 116.700 115.700 -0.067 0.000 2.667 146 S HA 0.306 4.734 4.470 -0.070 0.000 0.292 146 S C 0.242 174.782 174.600 -0.100 0.000 1.126 146 S CA -1.873 56.284 58.200 -0.072 0.000 0.881 146 S CB 2.842 66.010 63.200 -0.053 0.000 1.132 146 S HN 0.579 9.179 8.310 -0.065 -0.329 0.492 147 E N 1.778 121.918 120.200 -0.100 0.000 2.086 147 E HA -0.444 3.806 4.350 -0.166 0.000 0.200 147 E C 2.110 178.632 176.600 -0.131 0.000 1.012 147 E CA 4.445 60.769 56.400 -0.127 0.000 0.812 147 E CB -0.043 29.599 29.700 -0.096 0.000 0.743 147 E HN 0.526 8.838 8.360 -0.080 0.000 0.453 148 E N -1.868 118.279 120.200 -0.089 0.000 2.049 148 E HA -0.397 3.911 4.350 -0.069 0.000 0.198 148 E C 2.276 178.832 176.600 -0.074 0.000 1.007 148 E CA 2.915 59.273 56.400 -0.070 0.000 0.809 148 E CB -0.410 29.262 29.700 -0.046 0.000 0.749 148 E HN -0.071 8.243 8.360 -0.074 0.002 0.450 149 D N -0.368 119.989 120.400 -0.071 0.000 2.177 149 D HA -0.361 4.261 4.640 -0.030 0.000 0.189 149 D C 2.582 178.837 176.300 -0.076 0.000 1.002 149 D CA 3.219 57.185 54.000 -0.056 0.000 0.845 149 D CB -0.451 40.316 40.800 -0.054 0.000 0.960 149 D HN -0.815 7.514 8.370 -0.069 0.000 0.447 150 V N -0.108 119.697 119.914 -0.182 0.000 2.219 150 V HA -0.537 3.437 4.120 -0.244 0.000 0.248 150 V C 2.073 177.964 176.094 -0.338 0.000 1.053 150 V CA 4.174 66.238 62.300 -0.394 0.000 1.009 150 V CB -0.146 31.241 31.823 -0.727 0.000 0.636 150 V HN -0.690 7.388 8.190 -0.187 0.000 0.445 151 L N -2.610 118.432 121.223 -0.302 0.000 2.103 151 L HA -0.553 3.702 4.340 -0.141 0.000 0.215 151 L C 2.591 179.480 176.870 0.031 0.000 1.080 151 L CA 3.352 58.114 54.840 -0.131 0.000 0.764 151 L CB -0.955 41.034 42.059 -0.118 0.000 0.890 151 L HN -0.026 8.015 8.230 -0.316 0.000 0.435 152 R N -2.165 118.345 120.500 0.015 0.000 2.075 152 R HA -0.211 4.154 4.340 0.042 0.000 0.232 152 R C 1.876 178.241 176.300 0.109 0.000 1.126 152 R CA 2.649 58.777 56.100 0.048 0.000 0.963 152 R CB -0.418 29.893 30.300 0.017 0.000 0.858 152 R HN 0.346 8.383 8.270 -0.035 0.212 0.435 153 L N -1.424 119.913 121.223 0.188 0.000 2.554 153 L HA -0.054 4.374 4.340 0.147 0.000 0.226 153 L C -0.118 177.072 176.870 0.534 0.000 1.137 153 L CA 1.791 56.803 54.840 0.288 0.000 0.863 153 L CB 0.226 42.474 42.059 0.315 0.000 0.985 153 L HN -0.307 7.910 8.230 0.145 0.100 0.451 154 F N -3.164 116.902 119.950 0.194 0.000 2.437 154 F HA 0.120 5.066 4.527 0.699 0.000 0.288 154 F C 2.189 178.215 175.800 0.377 0.000 1.085 154 F CA 1.115 59.358 58.000 0.405 0.000 1.430 154 F CB 0.584 39.745 39.000 0.268 0.000 1.120 154 F HN -0.104 8.319 8.300 0.515 0.186 0.556 155 Q N 1.696 121.717 119.800 0.367 0.000 2.096 155 Q HA -0.150 4.611 4.340 0.299 -0.243 0.208 155 Q C -0.217 175.861 176.000 0.130 0.000 0.993 155 Q CA 4.335 60.277 55.803 0.232 0.000 0.862 155 Q CB -2.385 26.423 28.738 0.118 0.000 0.915 155 Q HN 0.179 8.524 8.270 0.314 0.113 0.416 156 P HA -0.202 4.123 4.420 -0.158 0.000 0.221 156 P C -0.509 176.577 177.300 -0.357 0.000 1.141 156 P CA 1.906 64.850 63.100 -0.261 0.000 0.794 156 P CB -0.278 31.140 31.700 -0.469 0.000 0.764 157 F N -5.895 114.094 119.950 0.065 0.000 2.500 157 F HA 0.064 4.565 4.527 -0.043 0.000 0.285 157 F C -0.236 175.549 175.800 -0.025 0.000 1.088 157 F CA 0.871 58.856 58.000 -0.024 0.000 1.432 157 F CB 1.553 40.479 39.000 -0.124 0.000 1.131 157 F HN 0.003 8.158 8.300 0.111 0.211 0.582 158 G N -4.948 104.036 108.800 0.307 0.000 2.547 158 G HA2 0.123 4.306 3.960 0.173 0.000 0.291 158 G HA3 0.123 4.205 3.960 0.180 -0.014 0.291 158 G C -2.415 172.746 174.900 0.436 0.000 1.471 158 G CA -0.029 45.241 45.100 0.283 0.000 0.798 158 G HN -0.988 7.460 8.290 0.428 0.099 0.504 159 V N 2.870 122.968 119.914 0.307 0.000 2.364 159 V HA -0.070 4.160 4.120 0.183 0.000 0.252 159 V C -0.604 175.630 176.094 0.234 0.000 1.075 159 V CA 0.491 62.925 62.300 0.224 0.000 1.033 159 V CB -0.239 31.669 31.823 0.141 0.000 1.116 159 V HN 0.077 8.410 8.190 0.239 0.000 0.488 160 I N 8.894 129.531 120.570 0.112 0.000 2.648 160 I HA -0.416 3.665 4.170 -0.277 -0.077 0.284 160 I C -0.195 175.885 176.117 -0.060 0.000 1.153 160 I CA 1.423 62.631 61.300 -0.154 0.000 1.426 160 I CB 0.263 38.061 38.000 -0.338 0.000 1.381 160 I HN -0.188 8.101 8.210 0.131 0.000 0.571 161 D N 6.572 126.937 120.400 -0.057 0.000 2.154 161 D HA 0.046 4.690 4.640 0.007 0.000 0.211 161 D C -0.481 175.796 176.300 -0.039 0.000 0.977 161 D CA 1.920 55.911 54.000 -0.014 0.000 0.869 161 D CB 0.760 41.571 40.800 0.020 0.000 1.022 161 D HN 0.463 8.670 8.370 -0.091 0.109 0.461 162 E N -2.180 117.985 120.200 -0.059 0.000 2.314 162 E HA 0.273 4.591 4.350 -0.053 0.000 0.272 162 E C -2.266 174.287 176.600 -0.078 0.000 0.884 162 E CA -1.046 55.321 56.400 -0.054 0.000 0.753 162 E CB 3.734 33.417 29.700 -0.028 0.000 1.213 162 E HN -0.439 7.879 8.360 -0.068 0.000 0.432 163 C N 3.115 122.367 119.300 -0.078 0.000 2.547 163 C HA 0.976 5.573 4.460 -0.080 -0.185 0.313 163 C C -1.595 173.363 174.990 -0.053 0.000 1.191 163 C CA -1.853 57.108 59.018 -0.094 0.000 1.474 163 C CB 2.471 30.110 27.740 -0.168 0.000 2.081 163 C HN 0.398 8.588 8.230 -0.067 0.000 0.476 164 T N 9.230 123.776 114.554 -0.012 0.000 2.896 164 T HA 0.386 4.968 4.350 -0.014 -0.240 0.297 164 T C -1.706 173.001 174.700 0.013 0.000 1.108 164 T CA -1.031 61.079 62.100 0.016 0.000 1.004 164 T CB 3.870 72.777 68.868 0.065 0.000 1.159 164 T HN 0.995 9.240 8.240 0.008 0.000 0.499 165 V N 2.583 122.498 119.914 0.001 0.000 2.540 165 V HA 0.222 4.301 4.120 -0.068 0.000 0.302 165 V C -0.620 175.484 176.094 0.016 0.000 1.035 165 V CA -1.653 60.630 62.300 -0.029 0.000 0.873 165 V CB 1.285 33.072 31.823 -0.060 0.000 0.992 165 V HN 0.442 8.634 8.190 0.004 0.000 0.428 166 L N 7.698 128.927 121.223 0.011 0.000 2.439 166 L HA 0.089 4.492 4.340 0.106 0.000 0.269 166 L C -0.320 176.563 176.870 0.022 0.000 1.179 166 L CA 0.549 55.423 54.840 0.057 0.000 0.828 166 L CB 0.601 42.701 42.059 0.068 0.000 1.106 166 L HN 0.081 8.278 8.230 -0.056 0.000 0.467 167 R N 0.356 120.879 120.500 0.038 0.000 2.781 167 R HA 0.253 4.600 4.340 0.011 0.000 0.269 167 R C -0.961 175.356 176.300 0.029 0.000 1.025 167 R CA -1.458 54.654 56.100 0.021 0.000 0.914 167 R CB 3.867 34.174 30.300 0.013 0.000 1.236 167 R HN 0.027 8.332 8.270 0.059 0.000 0.465 168 G N -0.316 108.496 108.800 0.020 0.000 2.702 168 G HA2 0.522 4.499 3.960 0.028 0.000 0.254 168 G HA3 0.522 4.493 3.960 0.018 0.000 0.254 168 G C -0.896 174.014 174.900 0.017 0.000 1.380 168 G CA -1.131 43.981 45.100 0.021 0.000 1.042 168 G HN -0.180 8.118 8.290 0.013 0.000 0.557 169 P HA 0.003 4.430 4.420 0.012 0.000 0.215 169 P C -0.033 177.272 177.300 0.008 0.000 1.160 169 P CA 0.866 63.973 63.100 0.011 0.000 0.869 169 P CB 0.459 32.165 31.700 0.011 0.000 0.782 170 D N -0.842 119.562 120.400 0.007 0.000 2.144 170 D HA -0.115 4.528 4.640 0.004 0.000 0.199 170 D C 0.908 177.210 176.300 0.003 0.000 0.984 170 D CA 0.989 54.992 54.000 0.005 0.000 0.834 170 D CB -0.042 40.761 40.800 0.004 0.000 0.955 170 D HN -0.056 8.319 8.370 0.008 0.000 0.465 171 G N -2.461 106.341 108.800 0.004 0.000 2.245 171 G HA2 -0.229 3.732 3.960 0.003 0.000 0.116 171 G HA3 -0.229 3.731 3.960 0.000 0.000 0.116 171 G C -1.231 173.669 174.900 -0.001 0.000 1.054 171 G CA -0.484 44.617 45.100 0.001 0.000 0.728 171 G HN -0.449 7.835 8.290 0.006 0.009 0.483 172 S N 0.239 115.939 115.700 0.000 0.000 2.596 172 S HA 0.142 4.608 4.470 -0.006 0.000 0.318 172 S C -0.808 173.789 174.600 -0.004 0.000 1.097 172 S CA -0.914 57.284 58.200 -0.003 0.000 1.080 172 S CB 1.980 65.180 63.200 -0.001 0.000 0.991 172 S HN -0.358 7.954 8.310 0.003 0.000 0.471 173 S N 6.643 122.336 115.700 -0.012 0.000 2.558 173 S HA -0.249 4.364 4.470 -0.016 -0.153 0.293 173 S C 0.873 175.462 174.600 -0.018 0.000 1.292 173 S CA 0.881 59.070 58.200 -0.020 0.000 1.063 173 S CB 0.481 63.661 63.200 -0.033 0.000 0.831 173 S HN 0.628 8.930 8.310 -0.014 0.000 0.499 174 K N 7.044 127.434 120.400 -0.017 0.000 2.522 174 K HA 0.008 4.327 4.320 -0.002 0.000 0.194 174 K C -0.012 176.568 176.600 -0.034 0.000 1.026 174 K CA -0.380 55.901 56.287 -0.010 0.000 1.119 174 K CB -0.138 32.371 32.500 0.015 0.000 0.856 174 K HN -0.096 8.144 8.250 -0.017 0.000 0.513 175 G N -1.212 107.553 108.800 -0.058 0.000 2.160 175 G HA2 -0.397 3.551 3.960 -0.078 0.000 0.251 175 G HA3 -0.397 3.543 3.960 -0.060 -0.015 0.251 175 G C -0.855 173.955 174.900 -0.151 0.000 1.008 175 G CA 0.967 46.018 45.100 -0.081 0.000 0.724 175 G HN -0.208 7.943 8.290 -0.053 0.108 0.514 176 C N -1.919 117.260 119.300 -0.201 0.000 2.994 176 C HA 0.840 5.154 4.460 -0.465 -0.133 0.304 176 C C -1.812 172.940 174.990 -0.395 0.000 1.273 176 C CA -2.377 56.397 59.018 -0.408 0.000 1.537 176 C CB 3.461 30.896 27.740 -0.508 0.000 2.001 176 C HN -0.588 7.519 8.230 -0.145 0.036 0.471 177 A N -0.906 121.566 122.820 -0.580 0.000 2.610 177 A HA 0.649 4.835 4.320 -0.258 -0.021 0.291 177 A C -2.841 174.423 177.584 -0.533 0.000 1.086 177 A CA -0.308 51.487 52.037 -0.403 0.000 0.677 177 A CB 3.287 22.128 19.000 -0.266 0.000 1.278 177 A HN 0.868 8.418 8.150 -0.819 0.108 0.414 178 F N -0.978 118.899 119.950 -0.122 0.000 2.426 178 F HA 0.822 5.552 4.527 -0.032 -0.222 0.348 178 F C -0.736 175.012 175.800 -0.088 0.000 1.124 178 F CA -1.415 56.553 58.000 -0.054 0.000 1.008 178 F CB 2.940 41.949 39.000 0.015 0.000 1.139 178 F HN 0.614 8.838 8.300 0.068 0.116 0.452 179 V N 4.621 124.589 119.914 0.090 0.000 2.409 179 V HA 0.308 4.369 4.120 -0.098 0.000 0.291 179 V C -1.707 174.381 176.094 -0.011 0.000 1.020 179 V CA -0.978 61.300 62.300 -0.038 0.000 0.848 179 V CB 2.351 34.131 31.823 -0.071 0.000 0.990 179 V HN 0.519 8.781 8.190 0.121 0.000 0.430 180 K N 6.942 127.289 120.400 -0.088 0.000 2.244 180 K HA 0.648 5.181 4.320 0.099 -0.153 0.260 180 K C -1.524 174.994 176.600 -0.136 0.000 0.951 180 K CA -1.772 54.506 56.287 -0.016 0.000 0.826 180 K CB 3.414 35.934 32.500 0.033 0.000 1.108 180 K HN 0.593 8.768 8.250 -0.125 0.000 0.433 181 F N 4.520 124.527 119.950 0.096 0.000 2.457 181 F HA 0.032 4.617 4.527 0.096 0.000 0.330 181 F C -0.524 175.325 175.800 0.083 0.000 1.069 181 F CA -0.056 57.998 58.000 0.090 0.000 1.009 181 F CB 2.109 41.155 39.000 0.077 0.000 1.276 181 F HN 0.148 8.642 8.300 0.323 0.000 0.492 182 S N -0.843 115.043 115.700 0.310 0.000 2.383 182 S HA -0.211 4.696 4.470 0.147 -0.349 0.227 182 S C -0.239 174.468 174.600 0.178 0.000 1.026 182 S CA 2.430 60.744 58.200 0.191 0.000 0.981 182 S CB 0.896 64.191 63.200 0.159 0.000 0.818 182 S HN -0.004 8.546 8.310 0.400 0.000 0.472 183 S N -5.202 110.619 115.700 0.201 0.000 2.667 183 S HA 0.152 4.723 4.470 0.167 0.000 0.292 183 S C -0.161 174.553 174.600 0.190 0.000 1.126 183 S CA -1.723 56.579 58.200 0.171 0.000 0.881 183 S CB 2.513 65.788 63.200 0.125 0.000 1.132 183 S HN -0.845 7.597 8.310 0.244 0.015 0.492 184 H N 2.662 121.798 119.070 0.110 0.000 2.276 184 H HA -0.213 4.457 4.556 0.190 0.000 0.301 184 H C 1.722 177.101 175.328 0.086 0.000 1.073 184 H CA 5.028 61.154 56.048 0.130 0.000 1.311 184 H CB 0.094 29.918 29.762 0.104 0.000 1.379 184 H HN 0.574 9.017 8.280 0.272 0.000 0.494 185 T N 1.418 116.083 114.554 0.185 0.000 2.620 185 T HA -0.476 3.960 4.350 0.143 0.000 0.267 185 T C 2.037 176.683 174.700 -0.090 0.000 1.044 185 T CA 5.127 67.275 62.100 0.080 0.000 1.161 185 T CB -0.207 68.706 68.868 0.075 0.000 0.862 185 T HN -0.026 8.364 8.240 0.249 0.000 0.438 186 E N -0.230 119.889 120.200 -0.135 0.000 2.086 186 E HA -0.441 3.743 4.350 -0.277 0.000 0.200 186 E C 2.077 178.205 176.600 -0.787 0.000 1.012 186 E CA 3.338 59.518 56.400 -0.366 0.000 0.812 186 E CB -0.444 29.093 29.700 -0.271 0.000 0.743 186 E HN -0.655 7.682 8.360 -0.038 0.000 0.453 187 A N -0.607 121.826 122.820 -0.644 0.000 1.865 187 A HA -0.295 3.431 4.320 -0.989 0.000 0.217 187 A C 2.496 179.787 177.584 -0.489 0.000 1.191 187 A CA 3.080 54.778 52.037 -0.565 0.000 0.623 187 A CB -1.153 17.800 19.000 -0.080 0.000 0.826 187 A HN -0.626 7.253 8.150 -0.323 0.076 0.444 188 Q N -1.623 117.977 119.800 -0.332 0.000 2.133 188 Q HA -0.446 3.771 4.340 -0.205 0.000 0.208 188 Q C 2.661 178.583 176.000 -0.129 0.000 0.991 188 Q CA 3.057 58.770 55.803 -0.149 0.000 0.867 188 Q CB -0.226 28.562 28.738 0.084 0.000 0.911 188 Q HN -0.104 7.975 8.270 -0.318 0.000 0.417 189 A N -0.496 122.195 122.820 -0.215 0.000 1.835 189 A HA -0.335 3.943 4.320 -0.069 0.000 0.215 189 A C 1.601 178.859 177.584 -0.543 0.000 1.199 189 A CA 2.915 54.806 52.037 -0.245 0.000 0.615 189 A CB -0.685 18.188 19.000 -0.212 0.000 0.838 189 A HN -0.278 7.710 8.150 -0.257 0.008 0.444 190 A N -1.963 120.393 122.820 -0.773 0.000 1.985 190 A HA -0.466 2.806 4.320 -1.746 0.000 0.223 190 A C 2.231 179.330 177.584 -0.808 0.000 1.189 190 A CA 3.024 54.443 52.037 -1.029 0.000 0.658 190 A CB -0.687 17.912 19.000 -0.669 0.000 0.820 190 A HN -0.505 7.206 8.150 -0.731 0.000 0.464 191 I N -1.800 118.404 120.570 -0.609 0.000 2.060 191 I HA -0.686 3.200 4.170 -0.474 0.000 0.233 191 I C 1.818 177.673 176.117 -0.437 0.000 1.054 191 I CA 4.406 65.365 61.300 -0.569 0.000 1.318 191 I CB -0.107 37.426 38.000 -0.778 0.000 1.054 191 I HN -0.288 7.551 8.210 -0.582 0.022 0.395 192 H N -2.840 116.099 119.070 -0.219 0.000 2.541 192 H HA -0.283 4.295 4.556 0.036 0.000 0.289 192 H C 1.827 177.053 175.328 -0.169 0.000 1.054 192 H CA 3.000 58.987 56.048 -0.101 0.000 1.250 192 H CB -0.452 29.261 29.762 -0.082 0.000 1.369 192 H HN -0.610 7.230 8.280 -0.732 0.000 0.578 193 A N -1.869 120.780 122.820 -0.285 0.000 1.911 193 A HA -0.131 4.082 4.320 -0.178 0.000 0.212 193 A C 0.144 177.550 177.584 -0.297 0.000 1.189 193 A CA 2.015 53.813 52.037 -0.399 0.000 0.639 193 A CB 0.876 19.204 19.000 -1.119 0.000 0.839 193 A HN 0.394 8.110 8.150 -0.424 0.180 0.449 194 L N -5.427 115.578 121.223 -0.364 0.000 3.066 194 L HA 0.337 4.624 4.340 -0.088 0.000 0.265 194 L C -0.488 176.339 176.870 -0.072 0.000 1.232 194 L CA -1.276 53.451 54.840 -0.188 0.000 1.031 194 L CB 0.760 42.662 42.059 -0.262 0.000 1.379 194 L HN -0.367 7.378 8.230 -0.489 0.192 0.563 195 H N 2.604 121.565 119.070 -0.181 0.000 2.742 195 H HA -0.006 4.470 4.556 -0.134 0.000 0.302 195 H C 0.743 176.030 175.328 -0.069 0.000 1.069 195 H CA 0.270 56.237 56.048 -0.135 0.000 1.446 195 H CB 0.384 30.049 29.762 -0.161 0.000 1.462 195 H HN -0.212 7.977 8.280 -0.037 0.069 0.499 196 G N 7.106 115.902 108.800 -0.007 0.000 2.468 196 G HA2 -0.331 3.679 3.960 -0.038 0.000 0.311 196 G HA3 -0.331 3.434 3.960 -0.325 0.000 0.311 196 G C -0.567 174.238 174.900 -0.159 0.000 0.942 196 G CA 1.301 46.304 45.100 -0.162 0.000 0.893 196 G HN 0.391 8.772 8.290 0.283 0.079 0.513 197 S N -2.110 113.535 115.700 -0.091 0.000 2.502 197 S HA -0.065 4.358 4.470 -0.078 0.000 0.228 197 S C 0.495 175.082 174.600 -0.022 0.000 1.061 197 S CA 0.957 59.121 58.200 -0.060 0.000 0.935 197 S CB 1.998 65.173 63.200 -0.042 0.000 0.809 197 S HN -0.476 7.762 8.310 -0.054 0.039 0.510 198 Q N 1.063 120.861 119.800 -0.002 0.000 2.204 198 Q HA 0.207 4.554 4.340 0.012 0.000 0.254 198 Q C -1.303 174.701 176.000 0.006 0.000 0.981 198 Q CA -0.370 55.441 55.803 0.014 0.000 0.897 198 Q CB 2.030 30.791 28.738 0.039 0.000 1.273 198 Q HN -0.024 8.246 8.270 -0.000 0.000 0.464 199 T N 2.735 117.294 114.554 0.007 0.000 3.317 199 T HA 0.227 4.707 4.350 0.001 -0.130 0.361 199 T C -0.923 173.780 174.700 0.004 0.000 1.499 199 T CA -0.654 61.448 62.100 0.003 0.000 1.529 199 T CB 0.127 68.994 68.868 -0.001 0.000 0.997 199 T HN 0.370 8.617 8.240 0.011 0.000 0.624 200 M N 3.835 123.438 119.600 0.004 0.000 2.209 200 M HA -0.169 4.313 4.480 0.004 0.000 0.361 200 M C -1.083 175.216 176.300 -0.002 0.000 1.211 200 M CA -2.458 52.843 55.300 0.001 0.000 0.899 200 M CB -1.538 31.058 32.600 -0.007 0.000 1.817 200 M HN -0.109 8.184 8.290 0.006 0.000 0.476 201 P HA -0.107 4.312 4.420 -0.002 0.000 0.266 201 P C 0.575 177.873 177.300 -0.005 0.000 1.186 201 P CA 1.211 64.309 63.100 -0.003 0.000 0.767 201 P CB 0.218 31.916 31.700 -0.003 0.000 0.820 202 G N 1.735 110.533 108.800 -0.004 0.000 2.396 202 G HA2 -0.376 3.583 3.960 -0.003 0.000 0.242 202 G HA3 -0.376 3.582 3.960 -0.005 0.000 0.242 202 G C -1.072 173.826 174.900 -0.003 0.000 1.069 202 G CA 0.020 45.118 45.100 -0.004 0.000 0.633 202 G HN 0.448 8.737 8.290 -0.003 0.000 0.517 203 A N 2.025 124.842 122.820 -0.004 0.000 2.301 203 A HA 0.164 4.483 4.320 -0.002 0.000 0.298 203 A C -0.862 176.721 177.584 -0.001 0.000 1.185 203 A CA -0.597 51.438 52.037 -0.003 0.000 0.830 203 A CB 1.144 20.141 19.000 -0.004 0.000 1.112 203 A HN -0.517 7.507 8.150 -0.004 0.123 0.508 204 S N 1.451 117.151 115.700 -0.000 0.000 2.548 204 S HA -0.073 4.396 4.470 -0.001 0.000 0.215 204 S C 0.341 174.941 174.600 -0.000 0.000 0.976 204 S CA 0.368 58.568 58.200 -0.000 0.000 0.908 204 S CB 0.317 63.517 63.200 0.000 0.000 0.781 204 S HN 0.234 8.544 8.310 0.001 0.000 0.519 205 S N 2.318 118.019 115.700 0.001 0.000 2.687 205 S HA 0.084 4.554 4.470 0.000 0.000 0.283 205 S C -0.958 173.642 174.600 0.000 0.000 1.170 205 S CA -0.626 57.575 58.200 0.002 0.000 1.008 205 S CB 1.811 65.016 63.200 0.009 0.000 1.026 205 S HN -0.130 8.125 8.310 0.002 0.055 0.541 206 S N 1.309 117.007 115.700 -0.003 0.000 2.617 206 S HA 0.330 4.980 4.470 -0.006 -0.184 0.269 206 S C 0.009 174.615 174.600 0.011 0.000 1.292 206 S CA -0.555 57.641 58.200 -0.007 0.000 1.010 206 S CB 0.938 64.118 63.200 -0.034 0.000 0.944 206 S HN 0.023 8.331 8.310 -0.003 0.000 0.536 207 L N 4.320 125.552 121.223 0.015 0.000 2.514 207 L HA -0.175 4.171 4.340 0.010 0.000 0.280 207 L C -1.605 175.307 176.870 0.068 0.000 1.223 207 L CA 1.267 56.124 54.840 0.027 0.000 0.864 207 L CB 0.734 42.814 42.059 0.036 0.000 1.118 207 L HN 0.514 8.648 8.230 0.008 0.100 0.494 208 V N 5.971 125.911 119.914 0.044 0.000 2.293 208 V HA 0.121 4.338 4.120 0.163 0.000 0.275 208 V C -1.591 174.501 176.094 -0.002 0.000 1.021 208 V CA -0.712 61.631 62.300 0.072 0.000 0.815 208 V CB 0.202 32.071 31.823 0.077 0.000 1.025 208 V HN -0.252 7.833 8.190 -0.002 0.104 0.448 209 V N 8.536 128.427 119.914 -0.038 0.000 2.409 209 V HA 0.253 4.478 4.120 -0.106 -0.169 0.291 209 V C -1.505 174.432 176.094 -0.263 0.000 1.020 209 V CA -0.724 61.494 62.300 -0.137 0.000 0.848 209 V CB 1.429 33.161 31.823 -0.151 0.000 0.990 209 V HN -0.031 8.177 8.190 0.030 0.000 0.430 210 K N 3.457 123.767 120.400 -0.149 0.000 2.568 210 K HA 0.252 4.343 4.320 -0.381 0.000 0.273 210 K C -1.465 175.106 176.600 -0.049 0.000 0.951 210 K CA -1.931 54.252 56.287 -0.172 0.000 0.854 210 K CB 2.947 35.418 32.500 -0.047 0.000 1.424 210 K HN 0.259 8.490 8.250 -0.032 0.000 0.427 211 F N -0.720 119.248 119.950 0.031 0.000 2.646 211 F HA -0.212 4.385 4.527 0.117 0.000 0.363 211 F C 1.624 177.503 175.800 0.132 0.000 1.143 211 F CA 1.919 59.972 58.000 0.089 0.000 1.356 211 F CB 0.147 39.184 39.000 0.062 0.000 1.055 211 F HN 0.395 8.605 8.300 -0.149 0.000 0.606 212 A N 1.483 124.538 122.820 0.393 0.000 1.930 212 A HA -0.210 4.305 4.320 0.326 0.000 0.217 212 A C -0.158 177.538 177.584 0.187 0.000 1.175 212 A CA 1.825 54.074 52.037 0.353 0.000 0.627 212 A CB 0.543 19.844 19.000 0.501 0.000 0.815 212 A HN 0.105 8.513 8.150 0.429 0.000 0.443 213 D N -2.421 118.090 120.400 0.185 0.000 2.456 213 D HA 0.289 4.965 4.640 0.061 0.000 0.287 213 D C 0.762 177.104 176.300 0.070 0.000 1.186 213 D CA -0.682 53.374 54.000 0.093 0.000 0.916 213 D CB -0.039 40.800 40.800 0.065 0.000 1.029 213 D HN -0.205 8.317 8.370 0.253 0.000 0.498 214 T N -0.700 113.898 114.554 0.073 0.000 2.545 214 T HA -0.275 4.101 4.350 0.043 0.000 0.261 214 T C 0.313 175.009 174.700 -0.007 0.000 1.097 214 T CA 3.055 65.181 62.100 0.044 0.000 1.189 214 T CB 0.236 69.138 68.868 0.058 0.000 0.863 214 T HN 0.117 8.399 8.240 0.070 0.000 0.405 215 D N 2.220 122.618 120.400 -0.003 0.000 3.008 215 D HA 0.096 4.722 4.640 -0.022 0.000 0.312 215 D C -1.446 174.848 176.300 -0.010 0.000 1.361 215 D CA -0.220 53.773 54.000 -0.012 0.000 0.858 215 D CB -0.489 40.306 40.800 -0.009 0.000 1.098 215 D HN 0.002 8.375 8.370 0.004 0.000 0.482 216 K N 0.550 120.945 120.400 -0.007 0.000 2.484 216 K HA 0.219 4.535 4.320 -0.008 0.000 0.226 216 K C -0.952 175.644 176.600 -0.007 0.000 1.031 216 K CA -0.407 55.876 56.287 -0.006 0.000 1.026 216 K CB 0.323 32.823 32.500 -0.001 0.000 1.412 216 K HN -0.210 7.975 8.250 -0.005 0.062 0.492 217 E N 3.952 124.146 120.200 -0.011 0.000 2.114 217 E HA 0.222 4.566 4.350 -0.010 0.000 0.266 217 E C -1.024 175.570 176.600 -0.010 0.000 0.896 217 E CA -0.623 55.770 56.400 -0.012 0.000 0.750 217 E CB 1.289 30.978 29.700 -0.017 0.000 1.121 217 E HN 0.400 8.753 8.360 -0.012 0.000 0.413 218 S N 5.911 121.606 115.700 -0.008 0.000 2.498 218 S HA 0.073 4.539 4.470 -0.007 0.000 0.314 218 S C -0.660 173.935 174.600 -0.008 0.000 1.141 218 S CA 0.011 58.207 58.200 -0.008 0.000 1.087 218 S CB 0.031 63.227 63.200 -0.007 0.000 1.178 218 S HN 0.486 8.791 8.310 -0.007 0.000 0.533 219 G N 4.346 113.141 108.800 -0.008 0.000 2.429 219 G HA2 0.020 3.976 3.960 -0.007 0.000 0.300 219 G HA3 0.020 3.975 3.960 -0.009 0.000 0.300 219 G C -3.165 171.730 174.900 -0.008 0.000 1.598 219 G CA -0.220 44.875 45.100 -0.008 0.000 0.863 219 G HN -0.845 7.440 8.290 -0.008 0.000 0.614 220 P HA 0.281 4.697 4.420 -0.007 0.000 0.281 220 P C -0.672 176.623 177.300 -0.008 0.000 1.252 220 P CA -0.580 62.516 63.100 -0.007 0.000 0.778 220 P CB 1.252 32.949 31.700 -0.006 0.000 0.895 221 S N 2.138 117.833 115.700 -0.008 0.000 2.362 221 S HA -0.094 4.370 4.470 -0.010 0.000 0.221 221 S C 1.124 175.720 174.600 -0.008 0.000 1.032 221 S CA 1.680 59.875 58.200 -0.009 0.000 0.973 221 S CB 0.390 63.585 63.200 -0.009 0.000 0.849 221 S HN 0.249 8.555 8.310 -0.008 0.000 0.465 222 S N -0.626 115.070 115.700 -0.007 0.000 2.438 222 S HA 0.138 4.605 4.470 -0.006 0.000 0.220 222 S C 0.261 174.857 174.600 -0.006 0.000 1.045 222 S CA 1.045 59.241 58.200 -0.006 0.000 0.940 222 S CB 0.832 64.029 63.200 -0.005 0.000 0.863 222 S HN 0.105 8.411 8.310 -0.007 0.000 0.539 223 G N 0.000 108.797 108.800 -0.005 0.000 5.446 223 G HA2 0.000 nan 3.960 nan 0.000 0.244 223 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 223 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 223 G HN 0.000 8.287 8.290 -0.005 0.000 0.925